Cr.14
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
6 |
18 |
|
14 |
10 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
1 |
-4.007 |
2.20 |
4p |
0 |
-0.989 |
2.30 |
3d |
5 |
-2.913 |
2.10 |
s |
0 |
23.205 |
2.20 |
p |
0 |
26.223 |
2.30 |
d |
0 |
24.299 |
2.10 |
The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

mode |
E(FCC) [eV/atom] |
E(BCC) [eV/atom] |
E(BCC)-E(FCC) [eV/atom] |
---|---|---|---|
PW(ecut=1200) |
-9.030 |
-9.416 |
-0.386 |
FD(h=0.13,0.13) |
-9.040 |
-9.424 |
-0.385 |
LCAO(h=0.13,0.13) |
-8.601 |
-8.968 |
-0.366 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.13 |
0.399 |
0.17 |
1.071 |
0.26 |
15.837 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
3s |
2 |
-73.991 |
2.00 |
4s |
1 |
-4.007 |
2.00 |
3p |
6 |
-45.444 |
2.00 |
4p |
0 |
-0.989 |
2.00 |
3d |
5 |
-2.913 |
2.00 |
d |
0 |
24.298 |
2.00 |
The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

mode |
E(FCC) [eV/atom] |
E(BCC) [eV/atom] |
E(BCC)-E(FCC) [eV/atom] |
---|---|---|---|
PW(ecut=1200) |
-9.052 |
-9.445 |
-0.392 |
FD(h=0.13,0.13) |
-9.087 |
-9.479 |
-0.392 |
LCAO(h=0.13,0.13) |
-8.495 |
-8.945 |
-0.450 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.13 |
0.893 |
0.17 |
0.569 |
0.26 |
10.922 |